CID 159135966

C56H68CuN12O10Rb42S2 — CID 159135966

IUPAC—
SMILESC/N=N/c1ccc(/N=N/c2ccc(/N=N/c3ccc4cc(C)ccc4c3O)cc2)cc1.C/N=N/c1ccc(/N=N/c2ccc(/N=N\c3ccc4cc(C)ccc4c3O)c(O)c2)cc1.COC.O=S(=O)=O.O=S(=O)=O.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Cu].[H-].[H-].[H-].[H-].[Rb+].[Rb+].[Rb+].[Rb+].[Rb+].[Rb+].[Rb+].[Rb+].[Rb+].[Rb+].[Rb][Rb].[Rb][Rb].[Rb][Rb].[Rb][Rb].[Rb][Rb].[Rb][Rb].[Rb][Rb].[Rb][Rb].[Rb][Rb].[Rb][Rb].[Rb][Rb].[Rb][Rb].[Rb][Rb].[Rb][Rb].[Rb][Rb].[Rb][Rb]
InChIInChI=1S/C24H20N6O2.C24H20N6O.C2H6O.6CH3.Cu.2O3S.42Rb.4H/c1-15-3-10-20-16(13-15)4-11-22(24(20)32)30-29-21-12-9-19(14-23(21)31)28-27-18-7-5-17(6-8-18)26-25-2;1-16-3-13-22-17(15-16)4-14-23(24(22)31)30-29-21-11-9-20(10-12-21)28-27-19-7-5-18(6-8-19)26-25-2;1-3-2;;;;;;;;2*1-4(2)3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h3-14,31-32H,1-2H3;3-15,31H,1-2H3;1-2H3;6*1H3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;6*-1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;10*+1;4*-1/b26-25+,28-27+,30-29-;26-25+,28-27+,30-29+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyUZCFPVVFLPJJRM-HTZYUFNZSA-N
MW4786.57 g/mol
LogP-24.24
Rot. Bonds10

About CID 159135966

CID 159135966 (PubChem CID 159135966) has the molecular formula C56H68CuN12O10Rb42S2 and a molecular weight of 4786.57 g/mol.

Molecular Properties

Compound NameCID 159135966
PubChem CID159135966
Molecular FormulaC56H68CuN12O10Rb42S2
Molecular Weight4786.57 g/mol
Exact Mass4761.69
IUPAC Name—
SMILESC/N=N/c1ccc(/N=N/c2ccc(/N=N/c3ccc4cc(C)ccc4c3O)cc2)cc1.C/N=N/c1ccc(/N=N/c2ccc(/N=N\c3ccc4cc(C)ccc4c3O)c(O)c2)cc1.COC.O=S(=O)=O.O=S(=O)=O.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Cu].[H-].[H-].[H-].[H-].[Rb+].[Rb+].[Rb+].[Rb+].[Rb+].[Rb+].[Rb+].[Rb+].[Rb+].[Rb+].[Rb][Rb].[Rb][Rb].[Rb][Rb].[Rb][Rb].[Rb][Rb].[Rb][Rb].[Rb][Rb].[Rb][Rb].[Rb][Rb].[Rb][Rb].[Rb][Rb].[Rb][Rb].[Rb][Rb].[Rb][Rb].[Rb][Rb].[Rb][Rb]
InChIInChI=1S/C24H20N6O2.C24H20N6O.C2H6O.6CH3.Cu.2O3S.42Rb.4H/c1-15-3-10-20-16(13-15)4-11-22(24(20)32)30-29-21-12-9-19(14-23(21)31)28-27-18-7-5-17(6-8-18)26-25-2;1-16-3-13-22-17(15-16)4-14-23(24(22)31)30-29-21-11-9-20(10-12-21)28-27-19-7-5-18(6-8-19)26-25-2;1-3-2;;;;;;;;2*1-4(2)3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h3-14,31-32H,1-2H3;3-15,31H,1-2H3;1-2H3;6*1H3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;6*-1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;10*+1;4*-1/b26-25+,28-27+,30-29-;26-25+,28-27+,30-29+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyUZCFPVVFLPJJRM-HTZYUFNZSA-N
XLogP-24.24
TPSA320.66 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds10
Heavy Atoms123
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5004786.57
LogP ≤ 5-24.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

copper;2-[[2-hydroxy-4-(methyldiazenyl)phenyl]diazenyl]-6-methylnaphthalen-1-ol;methoxymethane;sulfur trioxide
CID 159809926
2-[[2-hydroxy-4-[[4-[[4-(methyldiazenyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]-6-methylnaphthalen-1-ol
CID 137279923
6-methyl-2-[(4-methylphenyl)diazenyl]naphthalen-1-ol
CID 136606671
5-methyl-2-[(4-methylphenyl)diazenyl]phenol
CID 135467997
6-methyl-1-phenyldiazenylnaphthalen-2-ol
CID 135829765
2-[(4-methoxyphenyl)diazenyl]naphthalene-1,5-diol
CID 137230625
methyl 4-[(6-methylnaphthalen-1-yl)diazenyl]benzenesulfonate
CID 23591280
4-amino-5-hydroxy-6-[(3-methylphenyl)diazenyl]-3-[(4-methylphenyl)diazenyl]naphthalene-2-sulfonic acid;sulfur trioxide
CID 137117806
1-[[4-[(6,8-dimethylnaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]-3,6-dimethylnaphthalen-2-ol
CID 135597564
(1-hydroxy-6-methoxynaphthalen-2-yl)iminourea
CID 135910248
2-[(1-hydroxy-3,6-dimethylnaphthalen-2-yl)diazenyl]-5-methylbenzenesulfonic acid
CID 135714424
2-[(2-aminonaphthalen-1-yl)diazenyl]-5-methylphenol
CID 154145650

Frequently Asked Questions

What is the IUPAC name of CID 159135966?
The IUPAC name of CID 159135966 (CID 159135966) is not available.
What is the SMILES notation for CID 159135966?
The canonical SMILES for CID 159135966 is C/N=N/c1ccc(/N=N/c2ccc(/N=N/c3ccc4cc(C)ccc4c3O)cc2)cc1.C/N=N/c1ccc(/N=N/c2ccc(/N=N\c3ccc4cc(C)ccc4c3O)c(O)c2)cc1.COC.O=S(=O)=O.O=S(=O)=O.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Cu].[H-].[H-].[H-].[H-].[Rb+].[Rb+].[Rb+].[Rb+].[Rb+].[Rb+].[Rb+].[Rb+].[Rb+].[Rb+].[Rb][Rb].[Rb][Rb].[Rb][Rb].[Rb][Rb].[Rb][Rb].[Rb][Rb].[Rb][Rb].[Rb][Rb].[Rb][Rb].[Rb][Rb].[Rb][Rb].[Rb][Rb].[Rb][Rb].[Rb][Rb].[Rb][Rb].[Rb][Rb].
What is the InChIKey of CID 159135966?
The InChIKey is UZCFPVVFLPJJRM-HTZYUFNZSA-N. The full InChI is InChI=1S/C24H20N6O2.C24H20N6O.C2H6O.6CH3.Cu.2O3S.42Rb.4H/c1-15-3-10-20-16(13-15)4-11-22(24(20)32)30-29-21-12-9-19(14-23(21)31)28-27-18-7-5-17(6-8-18)26-25-2;1-16-3-13-22-17(15-16)4-14-23(24(22)31)30-29-21-11-9-20(10-12-21)28-27-19-7-5-18(6-8-19)26-25-2;1-3-2;;;;;;;;2*1-4(2)3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h3-14,31-32H,1-2H3;3-15,31H,1-2H3;1-2H3;6*1H3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;6*-1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;10*+1;4*-1/b26-25+,28-27+,30-29-;26-25+,28-27+,30-29+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;.
What are the key properties of CID 159135966?
CID 159135966 has a molecular weight of 4786.57 g/mol, XLogP of -24.24, 10 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159135966 is sourced from PubChem (CID 159135966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).